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PUBCHEM-ZINC00401283

 MMsINC code: MMs02675740
Type: Neutral
Formula: C12H10S2
SMILES:   S(C(=S)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C12H10S2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -5.86879  SlogP: 3.8783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376925  Sterimol/B1: 2.96155  Sterimol/B2: 4.42898  Sterimol/B3: 4.54933
  Sterimol/B4: 5.65301  Sterimol/L: 12.1128 
 
 Surface and Volume Properties
  Accessible surface: 409.712  Positive charged surface: 180.434  Negative charged surface: 219.908  Volume: 209.125
  Hydrophobic surface: 320.611  Hydrophilic surface: 89.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.